ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate

C19H23FO3 — CID 154713698

IUPACethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](c1ccccc1F)[C@@H]1CCCCC1=O
InChIInChI=1S/C19H23FO3/c1-2-23-19(22)13-7-10-14(15-8-3-5-11-17(15)20)16-9-4-6-12-18(16)21/h3,5,7-8,11,13-14,16H,2,4,6,9-10,12H2,1H3/b13-7+/t14-,16-/m0/s1
InChIKeyBRVUURIAJYPNKP-UYGWQNBPSA-N
MW318.39 g/mol
LogP4.18
Rot. Bonds6

About ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate

ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate (PubChem CID 154713698) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
PubChem CID154713698
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Nameethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](c1ccccc1F)[C@@H]1CCCCC1=O
InChIInChI=1S/C19H23FO3/c1-2-23-19(22)13-7-10-14(15-8-3-5-11-17(15)20)16-9-4-6-12-18(16)21/h3,5,7-8,11,13-14,16H,2,4,6,9-10,12H2,1H3/b13-7+/t14-,16-/m0/s1
InChIKeyBRVUURIAJYPNKP-UYGWQNBPSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The IUPAC name of ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate (CID 154713698) is ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate is CCOC(=O)/C=C/C[C@@H](c1ccccc1F)[C@@H]1CCCCC1=O.
What is the InChIKey of ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
The InChIKey is BRVUURIAJYPNKP-UYGWQNBPSA-N. The full InChI is InChI=1S/C19H23FO3/c1-2-23-19(22)13-7-10-14(15-8-3-5-11-17(15)20)16-9-4-6-12-18(16)21/h3,5,7-8,11,13-14,16H,2,4,6,9-10,12H2,1H3/b13-7+/t14-,16-/m0/s1.
What are the key properties of ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate?
ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate has a molecular weight of 318.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate is sourced from PubChem (CID 154713698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).